ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | | 位相決定 | | PHENIX | 1.8_1063精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | Blu-Ice | | データ収集 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.653→47.42 Å / Occupancy max: 1 / Occupancy min: 0.01 / FOM work R set: 0.8715 / SU ML: 0.15 / σ(F): 1.34 / 位相誤差: 19.89 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1977 | 5027 | 4.99 % |
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Rwork | 0.1665 | - | - |
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obs | 0.1681 | 100646 | 99.65 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 105.63 Å2 / Biso mean: 31.0154 Å2 / Biso min: 9.78 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.653→47.42 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6813 | 0 | 288 | 550 | 7651 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.007 | 7323 | X-RAY DIFFRACTION | f_angle_d1.25 | 10020 | X-RAY DIFFRACTION | f_chiral_restr0.081 | 1184 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1233 | X-RAY DIFFRACTION | f_dihedral_angle_d20.698 | 2807 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.653-1.6717 | 0.2665 | 153 | 0.2341 | 3131 | 3284 | 99 | 1.6717-1.6914 | 0.2518 | 177 | 0.2193 | 3147 | 3324 | 100 | 1.6914-1.712 | 0.2504 | 176 | 0.2183 | 3159 | 3335 | 100 | 1.712-1.7337 | 0.2573 | 191 | 0.2127 | 3112 | 3303 | 100 | 1.7337-1.7565 | 0.2937 | 161 | 0.2163 | 3163 | 3324 | 100 | 1.7565-1.7806 | 0.2778 | 160 | 0.2146 | 3144 | 3304 | 100 | 1.7806-1.806 | 0.2315 | 158 | 0.2021 | 3153 | 3311 | 100 | 1.806-1.833 | 0.2466 | 161 | 0.1878 | 3168 | 3329 | 100 | 1.833-1.8616 | 0.2138 | 157 | 0.186 | 3195 | 3352 | 100 | 1.8616-1.8921 | 0.2145 | 162 | 0.1771 | 3163 | 3325 | 100 | 1.8921-1.9248 | 0.223 | 169 | 0.1813 | 3142 | 3311 | 100 | 1.9248-1.9598 | 0.2382 | 164 | 0.171 | 3166 | 3330 | 100 | 1.9598-1.9975 | 0.2246 | 166 | 0.1755 | 3175 | 3341 | 100 | 1.9975-2.0382 | 0.2175 | 166 | 0.1687 | 3178 | 3344 | 100 | 2.0382-2.0826 | 0.1902 | 150 | 0.1643 | 3165 | 3315 | 100 | 2.0826-2.131 | 0.2244 | 167 | 0.1634 | 3175 | 3342 | 100 | 2.131-2.1843 | 0.2003 | 164 | 0.1742 | 3172 | 3336 | 99 | 2.1843-2.2434 | 0.2118 | 180 | 0.1732 | 3159 | 3339 | 100 | 2.2434-2.3094 | 0.2033 | 163 | 0.1676 | 3181 | 3344 | 100 | 2.3094-2.3839 | 0.2079 | 166 | 0.1721 | 3202 | 3368 | 100 | 2.3839-2.4691 | 0.2114 | 164 | 0.169 | 3191 | 3355 | 100 | 2.4691-2.568 | 0.2034 | 159 | 0.1715 | 3189 | 3348 | 100 | 2.568-2.6848 | 0.2241 | 182 | 0.1749 | 3198 | 3380 | 100 | 2.6848-2.8263 | 0.2244 | 157 | 0.1728 | 3205 | 3362 | 99 | 2.8263-3.0034 | 0.2152 | 198 | 0.1725 | 3198 | 3396 | 100 | 3.0034-3.2352 | 0.1884 | 159 | 0.164 | 3230 | 3389 | 100 | 3.2352-3.5607 | 0.1556 | 170 | 0.1532 | 3225 | 3395 | 100 | 3.5607-4.0757 | 0.1692 | 163 | 0.1462 | 3260 | 3423 | 99 | 4.0757-5.134 | 0.1601 | 181 | 0.1319 | 3256 | 3437 | 99 | 5.134-47.439 | 0.2015 | 183 | 0.1842 | 3417 | 3600 | 99 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0.4723 | 0.3467 | -0.4548 | 2.6088 | -0.4409 | 1.0405 | 0.0761 | -0.2282 | -0.0026 | 0.3251 | -0.2636 | -0.337 | -0.0897 | 0.3027 | 0.165 | 0.2238 | -0.0172 | -0.0364 | 0.2917 | 0.0467 | 0.1863 | 26.5808 | 5.199 | 22.3225 | 2 | 2.3555 | 0.1732 | -0.567 | 2.0176 | -0.3117 | 3.548 | 0.08 | -0.3516 | 0.1828 | 0.3577 | -0.2098 | -0.115 | -0.6077 | 0.154 | 0.1333 | 0.2756 | -0.1013 | -0.03 | 0.1999 | 0.0157 | 0.1896 | 28.7544 | 19.548 | 13.2872 | 3 | 1.6462 | 1.0781 | -0.1834 | 2.8968 | 1.2964 | 2.1652 | 0.1467 | 0.2281 | 0.2884 | -0.2054 | -0.1472 | -0.2454 | -0.6122 | 0.1837 | 0.0422 | 0.316 | -0.0743 | 0.001 | 0.1046 | 0.0833 | 0.1895 | 27.2133 | 20.8679 | -4.7952 | 4 | 2.2882 | 1.2586 | 0.6938 | 2.1616 | 0.0823 | 1.9427 | -0.1252 | 0.2885 | -0.0393 | -0.2803 | 0.0493 | 0.1146 | -0.0348 | -0.1187 | 0.0593 | 0.1375 | 0.0464 | 0.0305 | 0.1674 | -0.0068 | 0.1047 | 16.4761 | 5.5445 | -6.32 | 5 | 1.2005 | 0.1819 | -0.1769 | 1.3193 | -0.3722 | 1.9398 | -0.0112 | -0.0217 | 0.0494 | 0.0675 | -0.0587 | -0.0292 | -0.0568 | 0.027 | 0.0471 | 0.0938 | 0.0028 | 0.0005 | 0.0716 | 0.0098 | 0.0898 | 19.0276 | 3.9022 | 10.0157 | 6 | 3.8987 | -0.0227 | 0.8341 | 4.2405 | -0.4716 | 2.8993 | 0.2007 | 0.3115 | 0.4064 | -0.2982 | -0.1612 | -0.3421 | -0.4636 | 0.2238 | -0.0237 | 0.2967 | -0.0169 | 0.0585 | 0.2059 | 0.0392 | 0.1844 | 30.0034 | 48.1338 | 22.7516 | 7 | 3.0041 | -0.0963 | -0.3377 | 4.454 | -0.649 | 3.542 | -0.0685 | 0.0625 | -0.2293 | -0.1956 | -0.0694 | 0.0265 | 0.3606 | -0.0295 | 0.1019 | 0.1816 | 0.0261 | -0.0188 | 0.1543 | -0.0725 | 0.1655 | 25.8214 | 26.6536 | 29.514 | 8 | 2.6956 | 0.3868 | -0.6625 | 2.8554 | -0.2901 | 3.8579 | -0.065 | -0.1985 | -0.2329 | 0.1122 | 0.0359 | -0.2375 | 0.411 | 0.1933 | 0.0236 | 0.1378 | 0.0455 | -0.0449 | 0.1852 | -0.0164 | 0.1934 | 31.7999 | 28.808 | 48.1381 | 9 | 5.2448 | -3.8462 | 0.3196 | 3.6793 | -1.6944 | 3.2768 | -0.2468 | -0.5718 | 0.1991 | 0.2674 | 0.2215 | 0.1585 | 0.0547 | -0.0113 | 0.0712 | 0.239 | 0.0054 | -0.0081 | 0.375 | -0.1018 | 0.248 | 13.6505 | 43.9005 | 60.0687 | 10 | 2.9148 | -0.0677 | 0.357 | 2.4614 | -0.5868 | 2.5317 | -0.062 | -0.2288 | 0.0889 | 0.0709 | 0.062 | -0.3197 | -0.1159 | 0.3746 | 0.0114 | 0.1068 | -0.0057 | -0.0271 | 0.212 | -0.0675 | 0.1996 | 30.7764 | 40.1456 | 48.3717 | 11 | 1.953 | -0.204 | -0.2664 | 1.3882 | 0.2905 | 2.2326 | 0.0459 | 0.0124 | 0.0941 | -0.1074 | -0.0776 | -0.0006 | -0.1582 | -0.1356 | 0.0288 | 0.1573 | 0.0382 | -0.0109 | 0.1209 | -0.0259 | 0.173 | 16.1295 | 42.3884 | 35.6116 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resseq 141:194)A141 - 194 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 195:270)A195 - 270 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 271:314)A271 - 314 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 315:376)A315 - 376 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 377:572)A377 - 572 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resseq 138:171)B138 - 171 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 172:247)B172 - 247 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resseq 248:340)B248 - 340 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resseq 341:376)B341 - 376 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resseq 377:423)B377 - 423 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resseq 424:572)B424 - 572 | | | | | | | | | | | | | | | | | | | | | | |
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